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<p>The local structure and electron paramagnetic resonance (EPR) parameters (<i>g</i><sub><i>i</i></sub>-factors and <i>A</i><sub><i>i</i></sub>-constants, <i>i</i> = ||, ⊥) of the tetragonal Cu<sup>2+</sup> centers in sodium fluoride–sodium borate glasses (80Na<sub>2</sub>B<sub>4</sub>O<sub>7</sub>–19NaF–CuO) are theoretically investigated using a high-order perturbation formula for the parameters of Cu<sup>2+</sup> ions in tetragonally elongated octahedra. On the basis of the superposition model, relationships between the local structure and the EPR parameters are constructed. By comparing the calculated <i>g</i>-factors and A-constants with experimental data for the [CuO<sub>6</sub>]<sup>10–</sup> cluster, the local structure parameters of the Cu<sup>2+</sup> centers were determined. The calculated bond lengths perpendicular and parallel to the C<sub>4</sub> axis were determined to be <i>R</i><sub>∥</sub> ≈ 2.191 Å and <i>R</i><sub>⊥</sub> ≈ 1.964 Å, respectively, as a result of the Jahn–Teller distortion effect. These findings are consistent with experimental observations, demonstrating the accuracy of our theoretical model and the validity of the Jahn–Teller effect in describing the structural characteristics of the Cu<sup>2+</sup> centers in this system.</p>

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Investigation of the Local Structure and Electron Paramagnetic Resonance Parameters of Tetragonal Cu2+ Centers in Sodium Fluoride–Sodium Borate Glasses

  • 期刊论文

  • 发表日期：

    2025年11月6日

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  • J. Z. Lin,
  • B. F. Zhang,
  • H. W. You,
  • H. J. Xin,
  • X. Zhao

摘要

The local structure and electron paramagnetic resonance (EPR) parameters (gi-factors and Ai-constants, i = ||, ⊥) of the tetragonal Cu2+ centers in sodium fluoride–sodium borate glasses (80Na2B4O7–19NaF–CuO) are theoretically investigated using a high-order perturbation formula for the parameters of Cu2+ ions in tetragonally elongated octahedra. On the basis of the superposition model, relationships between the local structure and the EPR parameters are constructed. By comparing the calculated g-factors and A-constants with experimental data for the [CuO6]10– cluster, the local structure parameters of the Cu2+ centers were determined. The calculated bond lengths perpendicular and parallel to the C4 axis were determined to be R∥ ≈ 2.191 Å and R⊥ ≈ 1.964 Å, respectively, as a result of the Jahn–Teller distortion effect. These findings are consistent with experimental observations, demonstrating the accuracy of our theoretical model and the validity of the Jahn–Teller effect in describing the structural characteristics of the Cu2+ centers in this system.